WebMO Job Summary
384982: C7H9ON 4-aminoanisole, NMR - Gaussian
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Calculated Quantities
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Overview
Quantity
Value
Route
#N B3LYP/6-311+G(2d,p) NMR Geom=Connectivity
Method
B3LYP
Stoichiometry
C
7
H
9
NO
Symmetry
C1
Basis
6-311+G(2d,p)
RB3LYP Energy
-402.251306584 Hartree
Dipole Moment
1.6735 Debye
Server
class (386565)
CPU time
506.3 sec
Rotational Constants
Constant
Frequency (GHz)
Frequency (cm
-1
)
a
4.8908046
0.16313968112
b
0.9877555
0.03294797696
c
0.8268191
0.02757971650
Partial Charges
Atom
Symbol
Charge
1
C
-0.142327
2
O
-0.458331
3
C
0.307066
4
C
0.007060
5
C
-0.346114
6
C
0.334033
7
C
-0.053033
8
C
-0.268934
9
H
0.088349
10
H
0.071467
11
N
-0.510456
12
H
0.216510
13
H
0.215980
14
H
0.068268
15
H
0.083370
16
H
0.132808
17
H
0.126605
18
H
0.127679
Absolute NMR Shifts
Atom
Symbol
Isotropic
Anisotropy
1
C*
55.6089
73.2467
2
O
233.3691
74.7995
3
C*
159.7485
130.0907
4
C*
112.5704
157.7689
5
C*
117.7661
139.8034
6
C*
147.0369
163.7766
7
C*
119.9850
142.8932
8
C*
123.2295
149.1679
9
H*
6.9918
5.9241
10
H*
6.7607
6.0469
11
N
190.4745
93.5467
12
H*
2.8596
10.4464
13
H*
2.8432
10.6549
14
H*
6.7105
6.4742
15
H*
6.6786
7.4660
16
H*
3.9057
7.9504
17
H*
3.5987
7.9491
18
H*
3.6064
7.9503
*Denotes shift relative to TMS
TMS shielding (C)
TMS shielding (H)
1
H NMR Spectrum
13
C NMR Spectrum
Peak Width (ppm)
Simulate proton splitting
NMR Field
MHz
Proton-proton coupling
Hz
Quote
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